| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c2c(sc1NC(=O)[C@@H](C)Sc3nnc(s3)NC(=O)CC(C)C)CCCCC2 |
| Molar mass | 510.14292 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87657 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.549279 |
| InChI | InChI=1/C22H30N4O4S3/c1-5-30-20(29)17-14-9-7-6-8-10-15(14)32-19(17)24-18(28)13(4)31-22-26-25-21(33-22)23-16(27)11-12(2)3/h12-13H,5-11H2,1-4H3,(H,24,28)(H,23,25,27)/t13-/m1/s1/f/h23-24H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -2559.828758 |
| Input SMILES | CCOC(=O)c1c(NC(=O)[C@H](Sc2nnc(s2)NC(=O)CC(C)C)C)sc2c1CCCCC2 |
| Number of orbitals | 567 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C22H30N4O4S3/c1-5-30-20(29)17-14-9-7-6-8-10-15(14)32-19(17)24-18(28)13(4)31-22-26-25-21(33-22)23-16(27)11-12(2)3/h12-13H,5-11H2,1-4H3,(H,24,28)(H,23,25,27)/t13-/m1/s1 |
| Total Energy | -2559.795634 |
| Entropy | 3.560993D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2559.79469 |
| Standard InChI Key | InChIKey=AVHRXIUDWRMYGP-CYBMUJFWSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)[C@@H](C)Sc2sc(NC(=O)CC(C)C)nn2)SC3=C1CCCCC3 |
| SMILES | CCOC(=O)[C]1[C](SC2=[C]1CCCCC2)NC(=O)[C@H](Sc1nnc(s1)NC(=O)CC(C)C)C |
| Gibbs energy | -2559.900861 |
| Thermal correction to Energy | 0.582403 |
| Thermal correction to Enthalpy | 0.583347 |
| Thermal correction to Gibbs energy | 0.477176 |
