| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1NC(=O)NC[C@@H](COCC(C)C)O)NC(=O)NC[C@H](COCC(C)C)O |
| Molar mass | 468.29479 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.86407 |
| Number of basis functions | 575 |
| Zero Point Vibrational Energy | 0.681682 |
| InChI | InChI=1/C23H40N4O6/c1-15(2)11-32-13-19(28)9-24-22(30)26-18-7-6-17(5)21(8-18)27-23(31)25-10-20(29)14-33-12-16(3)4/h6-8,15-16,19-20,28-29H,9-14H2,1-5H3,(H2,24,26,30)(H2,25,27,31)/t19-,20+/m1/s1/f/h24-27H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1560.595905 |
| Input SMILES | O[C@H](CNC(=O)Nc1ccc(c(c1)NC(=O)NC[C@@H](COCC(C)C)O)C)COCC(C)C |
| Number of orbitals | 575 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C23H40N4O6/c1-15(2)11-32-13-19(28)9-24-22(30)26-18-7-6-17(5)21(8-18)27-23(31)25-10-20(29)14-33-12-16(3)4/h6-8,15-16,19-20,28-29H,9-14H2,1-5H3,(H2,24,26,30)(H2,25,27,31)/t19-,20+/m1/s1 |
| Total Energy | -1560.559521 |
| Entropy | 3.859098D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1560.558576 |
| Standard InChI Key | InChIKey=UTTWLJBPSQMVTR-UXHICEINSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1NC(=O)NC[C@H](O)COCC(C)C)NC(=O)NC[C@@H](O)COCC(C)C |
| SMILES | O[C@H](CNC(=O)N[C]1[CH][CH][C]([C]([CH]1)NC(=O)NC[C@@H](COCC(C)C)O)C)COCC(C)C |
| Gibbs energy | -1560.673635 |
| Thermal correction to Energy | 0.718066 |
| Thermal correction to Enthalpy | 0.71901 |
| Thermal correction to Gibbs energy | 0.603952 |
