| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H](c1cccs1)[NH+](C)Cc2ccc(c(=O)[nH]2)C(=O)NC3c4ccccc4-c5c3cccc5 |
| Molar mass | 456.17457 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.93886 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.519401 |
| InChI | InChI=1/C27H26N3O2S/c1-17(24-12-7-15-33-24)30(2)16-18-13-14-23(26(31)28-18)27(32)29-25-21-10-5-3-8-19(21)20-9-4-6-11-22(20)25/h3-15,17,25,30H,16H2,1-2H3,(H,28,31)(H,29,32)/t17-/m1/s1/f/h28-29H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1747.466099 |
| Input SMILES | C[C@@H]([NH+](Cc1ccc(c(=O)[nH]1)C(=O)NC1c2ccccc2-c2c1cccc2)C)c1cccs1 |
| Number of orbitals | 551 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C27H26N3O2S/c1-17(24-12-7-15-33-24)30(2)16-18-13-14-23(26(31)28-18)27(32)29-25-21-10-5-3-8-19(21)20-9-4-6-11-22(20)25/h3-15,17,25,30H,16H2,1-2H3,(H,28,31)(H,29,32)/t17-/m1/s1 |
| Total Energy | -1747.439315 |
| Entropy | 3.025356D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1747.438371 |
| Standard InChI Key | InChIKey=SFFUNGUATDXDIZ-QGZVFWFLSA-N |
| Final Isomeric SMILES | C[C@@H]([NH](C)CC1=CC=C(C(=O)NC2[C]3[CH][CH][CH][CH][C]3[C]4[CH][CH][CH][CH][C]24)C(=O)N1)c5sccc5 |
| SMILES | C[NH]([C@@H](C1=[CH][CH]=[CH]S1)C)CC1=[CH][CH]=C(C(=O)N1)[C]([NH][C@@H]1[C]2[CH][CH][CH][CH][C]2[C]2[C]1[CH][CH][CH][CH]2)=O |
| Gibbs energy | -1747.528572 |
| Thermal correction to Energy | 0.546185 |
| Thermal correction to Enthalpy | 0.547129 |
| Thermal correction to Gibbs energy | 0.456928 |
