| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCSC(C)(C)C |
| Molar mass | 516.25322 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50705 |
| Number of basis functions | 620 |
| Zero Point Vibrational Energy | 0.681941 |
| InChI | InChI=1/C27H38N3O5S/c1-18-14-23(32)35-24-19(18)6-5-7-21(24)34-16-22(31)30-15-20(27(17-30)8-10-28-11-9-27)25(33)29-12-13-36-26(2,3)4/h5-7,14,20H,8-13,15-17,28H2,1-4H3,(H,29,33)/t20-/m0/s1/f/h29H |
| Number of occupied orbitals | 138 |
| Energy at 0K | -1978.912372 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCSC(C)(C)C |
| Number of orbitals | 620 |
| Number of virtual orbitals | 482 |
| Standard InChI | InChI=1S/C27H38N3O5S/c1-18-14-23(32)35-24-19(18)6-5-7-21(24)34-16-22(31)30-15-20(27(17-30)8-10-28-11-9-27)25(33)29-12-13-36-26(2,3)4/h5-7,14,20H,8-13,15-17,28H2,1-4H3,(H,29,33)/t20-/m0/s1 |
| Total Energy | -1978.878517 |
| Entropy | 3.534865D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1978.877573 |
| Standard InChI Key | InChIKey=AOBBGBPLDLPHDP-FQEVSTJZSA-N |
| Final Isomeric SMILES | CC1=CC(=O)Oc2c(OCC(=O)N3C[C@@H](C(=O)NCCSC(C)(C)C)C4(CC[NH2]CC4)C3)cccc12 |
| SMILES | O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCSC(C)(C)C |
| Gibbs energy | -1978.982965 |
| Thermal correction to Energy | 0.715796 |
| Thermal correction to Enthalpy | 0.71674 |
| Thermal correction to Gibbs energy | 0.611347 |
