| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)COC[C@H](C[NH+](CCOC)Cc1[nH]c(=O)c2c3c(sc2n1)CN(CC3)Cc4ccccc4)O |
| Molar mass | 515.2692 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.90867 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.695697 |
| InChI | InChI=1/C27H41N4O4S/c1-19(2)17-35-18-21(32)14-31(11-12-34-3)16-24-28-26(33)25-22-9-10-30(13-20-7-5-4-6-8-20)15-23(22)36-27(25)29-24/h4-8,19,21,25,27,31-32H,9-18H2,1-3H3,(H,28,29,33)/t21-,25+,27-/m0/s1/f/h28H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1959.009585 |
| Input SMILES | COCC[NH+](Cc1nc2sc3c(c2c(=O)[nH]1)CCN(C3)Cc1ccccc1)C[C@@H](COCC(C)C)O |
| Number of orbitals | 622 |
| Number of virtual orbitals | 484 |
| Standard InChI | InChI=1S/C27H41N4O4S/c1-19(2)17-35-18-21(32)14-31(11-12-34-3)16-24-28-26(33)25-22-9-10-30(13-20-7-5-4-6-8-20)15-23(22)36-27(25)29-24/h4-8,19,21,25,27,31-32H,9-18H2,1-3H3,(H,28,29,33)/t21-,25+,27-/m0/s1 |
| Total Energy | -1958.975146 |
| Entropy | 3.657790D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1958.974202 |
| Standard InChI Key | InChIKey=GJTHXBWBQHDVGC-BBVXACFBSA-N |
| Final Isomeric SMILES | COCC[NH](C[C@H](O)COCC(C)C)CC1=N[C@H]2SC3=C(CCN(Cc4ccccc4)C3)[C@@H]2C(=O)N1 |
| SMILES | COCC[NH](CC1=N[C@@H]2[C@@H](C(=O)N1)C1=C(S2)CN(CC1)Cc1ccccc1)C[C@@H](COCC(C)C)O |
| Gibbs energy | -1959.083259 |
| Thermal correction to Energy | 0.730135 |
| Thermal correction to Enthalpy | 0.731079 |
| Thermal correction to Gibbs energy | 0.622022 |
