| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](CNC(=O)c2ccc3c(c2)NC(=O)CCS3)C4=c5ccccc5=[NH+]C4 |
| Molar mass | 442.15892 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.64307 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.487723 |
| InChI | InChI=1/C26H24N3O2S/c30-25-12-13-32-24-11-10-18(14-23(24)29-25)26(31)28-15-20(17-6-2-1-3-7-17)21-16-27-22-9-5-4-8-19(21)22/h1-11,14,20,27H,12-13,15-16H2,(H,28,31)(H,29,30)/t20-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1708.490529 |
| Input SMILES | O=C1CCSc2c(N1)cc(cc2)C(=O)NC[C@@H](C1=c2ccccc2=[NH+]C1)c1ccccc1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C26H24N3O2S/c30-25-12-13-32-24-11-10-18(14-23(24)29-25)26(31)28-15-20(17-6-2-1-3-7-17)21-16-27-22-9-5-4-8-19(21)22/h1-11,14,20,27H,12-13,15-16H2,(H,28,31)(H,29,30)/t20-/m1/s1 |
| Total Energy | -1708.465002 |
| Entropy | 2.882106D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1708.464058 |
| Standard InChI Key | InChIKey=VWMFGHAJXDAFIV-HXUWFJFHSA-N |
| Final Isomeric SMILES | O=C1CCS[C]2[CH][CH][C]([CH][C]2N1)C(=O)NC[C@H]([C]3[CH][CH][CH][CH][CH]3)C4=C5C=CC=C[C]5NC4 |
| SMILES | O=C1CCS[C]2[C]([CH][C]([CH][CH]2)C(=O)NC[C@@H](C2=[C]3[CH]=[CH][CH]=[CH][C]3[NH]C2)[C]2[CH][CH][CH][CH][CH]2)N1 |
| Gibbs energy | -1708.549988 |
| Thermal correction to Energy | 0.51325 |
| Thermal correction to Enthalpy | 0.514194 |
| Thermal correction to Gibbs energy | 0.428264 |
