| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCSc1c(cccn1)C(=O)N2C[C@H](C3(C2)CC[NH2+]CC3)C(=O)N[C@@H](C)CCc4ccc(cc4)OC |
| Molar mass | 511.27429 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.15085 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.696597 |
| InChI | InChI=1/C28H39N4O3S/c1-4-36-26-23(6-5-15-30-26)27(34)32-18-24(28(19-32)13-16-29-17-14-28)25(33)31-20(2)7-8-21-9-11-22(35-3)12-10-21/h5-6,9-12,15,20,24H,4,7-8,13-14,16-19,29H2,1-3H3,(H,31,33)/t20-,24-/m0/s1/f/h31H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -1922.048862 |
| Input SMILES | CCSc1ncccc1C(=O)N1C[C@H](C2(C1)CC[NH2+]CC2)C(=O)N[C@H](CCc1ccc(cc1)OC)C |
| Number of orbitals | 622 |
| Number of virtual orbitals | 485 |
| Standard InChI | InChI=1S/C28H39N4O3S/c1-4-36-26-23(6-5-15-30-26)27(34)32-18-24(28(19-32)13-16-29-17-14-28)25(33)31-20(2)7-8-21-9-11-22(35-3)12-10-21/h5-6,9-12,15,20,24H,4,7-8,13-14,16-19,29H2,1-3H3,(H,31,33)/t20-,24-/m0/s1 |
| Total Energy | -1922.015096 |
| Entropy | 3.608016D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1922.014152 |
| Standard InChI Key | InChIKey=FXPGFOGXIWAVKN-RDPSFJRHSA-N |
| Final Isomeric SMILES | CCSc1ncccc1C(=O)N2C[C@@H](C(=O)N[C@@H](C)CCc3ccc(OC)cc3)C4(CC[NH2]CC4)C2 |
| SMILES | CCSc1ncccc1C(=O)N1C[C@H](C2(C1)CC[NH2]CC2)C(=O)N[C@H](CCc1ccc(cc1)OC)C |
| Gibbs energy | -1922.121725 |
| Thermal correction to Energy | 0.730363 |
| Thermal correction to Enthalpy | 0.731307 |
| Thermal correction to Gibbs energy | 0.623733 |
