| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)c2csc3c2c(=O)[nH]c(n3)C[NH+](CCOC)C[C@H](COc4ccc(cc4)Cl)O |
| Molar mass | 528.17238 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84282 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.590498 |
| InChI | InChI=1/C27H33ClN3O4S/c1-17-4-9-22(18(2)12-17)23-16-36-27-25(23)26(33)29-24(30-27)14-31(10-11-34-3)13-20(32)15-35-21-7-5-19(28)6-8-21/h4-9,12,16,20,25,27,31-32H,10-11,13-15H2,1-3H3,(H,29,30,33)/t20-,25+,27+/m1/s1/f/h29H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -2359.491717 |
| Input SMILES | COCC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1C)C)C[C@H](COc1ccc(cc1)Cl)O |
| Number of orbitals | 610 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H33ClN3O4S/c1-17-4-9-22(18(2)12-17)23-16-36-27-25(23)26(33)29-24(30-27)14-31(10-11-34-3)13-20(32)15-35-21-7-5-19(28)6-8-21/h4-9,12,16,20,25,27,31-32H,10-11,13-15H2,1-3H3,(H,29,30,33)/t20-,25+,27+/m1/s1 |
| Total Energy | -2359.458244 |
| Entropy | 3.591313D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2359.4573 |
| Standard InChI Key | InChIKey=JJMOTTOOMGIUJA-RAHIQWLESA-N |
| Final Isomeric SMILES | COCC[NH](C[C@@H](O)COc1ccc(Cl)cc1)CC2=N[C@H]3SC=C([C@H]3C(=O)N2)c4ccc(C)cc4C |
| SMILES | COCC[NH](CC1=N[C@H]2SC=C([C@H]2C(=O)N1)c1ccc(cc1C)C)C[C@H](COc1ccc(cc1)Cl)O |
| Gibbs energy | -2359.564375 |
| Thermal correction to Energy | 0.62397 |
| Thermal correction to Enthalpy | 0.624914 |
| Thermal correction to Gibbs energy | 0.517839 |
