| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)[C@H](CNC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)c3csc(c3OC)Cl)c4ccc(cc4)OC |
| Molar mass | 536.22241 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4959 |
| Number of basis functions | 622 |
| Zero Point Vibrational Energy | 0.672813 |
| InChI | InChI=1/C26H37ClN4O4S/c1-30(2)21(17-5-7-18(34-3)8-6-17)13-29-24(32)20-14-31(16-26(20)9-11-28-12-10-26)25(33)19-15-36-23(27)22(19)35-4/h5-8,15,20-21,30H,9-14,16,28H2,1-4H3,(H,29,32)/t20-,21+/m0/s1/f/h29H |
| Number of occupied orbitals | 142 |
| Energy at 0K | -2379.188379 |
| Input SMILES | COc1ccc(cc1)[C@H]([NH+](C)C)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1csc(c1OC)Cl |
| Number of orbitals | 622 |
| Number of virtual orbitals | 480 |
| Standard InChI | InChI=1S/C26H37ClN4O4S/c1-30(2)21(17-5-7-18(34-3)8-6-17)13-29-24(32)20-14-31(16-26(20)9-11-28-12-10-26)25(33)19-15-36-23(27)22(19)35-4/h5-8,15,20-21,30H,9-14,16,28H2,1-4H3,(H,29,32)/t20-,21+/m0/s1 |
| Total Energy | -2379.154629 |
| Entropy | 3.455576D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2379.153685 |
| Standard InChI Key | InChIKey=YAOTXLOHJHAFHR-LEWJYISDSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)[C@@H](CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)c4csc(Cl)c4OC)[NH](C)C |
| SMILES | COc1ccc(cc1)[C@H]([NH](C)C)CNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1csc(c1OC)Cl |
| Gibbs energy | -2379.256713 |
| Thermal correction to Energy | 0.706563 |
| Thermal correction to Enthalpy | 0.707507 |
| Thermal correction to Gibbs energy | 0.604479 |
