| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c4cccc(NC(=O)c3ccccc3)c4 |
| Molar mass | 507.18279 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.71031 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.566809 |
| InChI | InChI=1/C27H29N3O5S/c1-18(14-21-16-29-26-23(21)12-7-13-25(26)35-36(2,33)34)28-17-24(31)20-10-6-11-22(15-20)30-27(32)19-8-4-3-5-9-19/h3-13,15-16,18,24,28-29,31H,14,17H2,1-2H3,(H,30,32)/t18-,24+/m1/s1/f/h30H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1973.882257 |
| Input SMILES | C[C@H](Cc1c[nH]c2c1cccc2OS(=O)(=O)C)NC[C@@H](c1cccc(c1)NC(=O)c1ccccc1)O |
| Number of orbitals | 602 |
| Number of virtual orbitals | 468 |
| Standard InChI | InChI=1S/C27H29N3O5S/c1-18(14-21-16-29-26-23(21)12-7-13-25(26)35-36(2,33)34)28-17-24(31)20-10-6-11-22(15-20)30-27(32)19-8-4-3-5-9-19/h3-13,15-16,18,24,28-29,31H,14,17H2,1-2H3,(H,30,32)/t18-,24+/m1/s1 |
| Total Energy | -1973.851419 |
| Entropy | 3.235452D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1973.850475 |
| Standard InChI Key | InChIKey=WYTFAQBIDABWBM-KOSHJBKYSA-N |
| Final Isomeric SMILES | C[C@H](CC1=CN[C]2[C]([CH][CH][CH][C]12)O[S](C)(=O)=O)NC[C@H](O)[C]3[CH][CH][CH][C]([CH]3)NC(=O)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | C[C@H](C[C]1=CN[C]2[C]1[CH][CH][CH][C]2OS(=O)(=O)C)NC[C@@H]([C]1[CH][CH][CH][C]([CH]1)NC(=O)[C]1[CH][CH][CH][CH][CH]1)O |
| Gibbs energy | -1973.94694 |
| Thermal correction to Energy | 0.597647 |
| Thermal correction to Enthalpy | 0.598591 |
| Thermal correction to Gibbs energy | 0.502126 |
