| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@]1(C(=O)N(C(=O)N1)NC(=O)C[NH+](C)Cc2ccc(s2)Cl)c3ccc(cc3)OC |
| Molar mass | 437.10503 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.78622 |
| Number of basis functions | 487 |
| Zero Point Vibrational Energy | 0.436041 |
| InChI | InChI=1/C19H22ClN4O4S/c1-19(12-4-6-13(28-3)7-5-12)17(26)24(18(27)21-19)22-16(25)11-23(2)10-14-8-9-15(20)29-14/h4-9,23H,10-11H2,1-3H3,(H,21,27)(H,22,25)/t19-/m0/s1/f/h21-22H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -2105.897292 |
| Input SMILES | COc1ccc(cc1)[C@]1(C)NC(=O)N(C1=O)NC(=O)C[NH+](Cc1ccc(s1)Cl)C |
| Number of orbitals | 487 |
| Number of virtual orbitals | 373 |
| Standard InChI | InChI=1S/C19H22ClN4O4S/c1-19(12-4-6-13(28-3)7-5-12)17(26)24(18(27)21-19)22-16(25)11-23(2)10-14-8-9-15(20)29-14/h4-9,23H,10-11H2,1-3H3,(H,21,27)(H,22,25)/t19-/m0/s1 |
| Total Energy | -2105.870587 |
| Entropy | 3.034412D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2105.869643 |
| Standard InChI Key | InChIKey=SOPNPFLWZOKCSS-IBGZPJMESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@]2(C)NC(=O)N(NC(=O)C[NH](C)Cc3sc(Cl)cc3)C2=O |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C@]1(C)NC(=O)N(C1=O)NC(=O)C[NH](CC1=[CH][CH]=C(S1)Cl)C |
| Gibbs energy | -2105.960114 |
| Thermal correction to Energy | 0.462746 |
| Thermal correction to Enthalpy | 0.46369 |
| Thermal correction to Gibbs energy | 0.373218 |
