| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)C[C@H](c1ccc(cc1)OC)NC(=O)[C@H]2CCC[NH+](C2)Cc3nc(no3)c4cccs4 |
| Molar mass | 469.22734 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.73262 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.602546 |
| InChI | InChI=1/C25H33N4O3S/c1-17(2)14-21(18-8-10-20(31-3)11-9-18)26-25(30)19-6-4-12-29(15-19)16-23-27-24(28-32-23)22-7-5-13-33-22/h5,7-11,13,17,19,21,29H,4,6,12,14-16H2,1-3H3,(H,26,30)/t19-,21+/m0/s1/f/h26H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1804.969827 |
| Input SMILES | COc1ccc(cc1)[C@H](NC(=O)[C@H]1CCC[NH+](C1)Cc1onc(n1)c1cccs1)CC(C)C |
| Number of orbitals | 565 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H33N4O3S/c1-17(2)14-21(18-8-10-20(31-3)11-9-18)26-25(30)19-6-4-12-29(15-19)16-23-27-24(28-32-23)22-7-5-13-33-22/h5,7-11,13,17,19,21,29H,4,6,12,14-16H2,1-3H3,(H,26,30)/t19-,21+/m0/s1 |
| Total Energy | -1804.939524 |
| Entropy | 3.407144D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1804.938579 |
| Standard InChI Key | InChIKey=GELAOKYRJYSTRY-PZJWPPBQSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@@H](CC(C)C)NC(=O)[C@H]2CCC[NH](C2)CC3=N[C]([N]O3)c4sccc4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@H]([NH][C](=O)[C@H]1CCC[NH](C1)CC1=[N][C]([N]O1)C1=[CH][CH]=[CH]S1)CC(C)C |
| Gibbs energy | -1805.040163 |
| Thermal correction to Energy | 0.632849 |
| Thermal correction to Enthalpy | 0.633793 |
| Thermal correction to Gibbs energy | 0.532209 |
