| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H](C(C)C)NC(=O)[C@H](C1CCN(CC1)C(=O)c2cccc(c2)OC)NC(=O)c3cccs3 |
| Molar mass | 471.21918 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.11685 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.597295 |
| InChI | InChI=1/C25H33N3O4S/c1-16(2)17(3)26-24(30)22(27-23(29)21-9-6-14-33-21)18-10-12-28(13-11-18)25(31)19-7-5-8-20(15-19)32-4/h5-9,14-18,22H,10-13H2,1-4H3,(H,26,30)(H,27,29)/t17-,22-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -1825.675109 |
| Input SMILES | COc1cccc(c1)C(=O)N1CCC(CC1)[C@@H](C(=O)N[C@H](C(C)C)C)NC(=O)c1cccs1 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 439 |
| Standard InChI | InChI=1S/C25H33N3O4S/c1-16(2)17(3)26-24(30)22(27-23(29)21-9-6-14-33-21)18-10-12-28(13-11-18)25(31)19-7-5-8-20(15-19)32-4/h5-9,14-18,22H,10-13H2,1-4H3,(H,26,30)(H,27,29)/t17-,22-/m0/s1 |
| Total Energy | -1825.643697 |
| Entropy | 3.393158D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1825.642753 |
| Standard InChI Key | InChIKey=ZOISQODZCHTMMM-JTSKRJEESA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][C]([CH]1)C(=O)N2CCC(CC2)[C@H](NC(=O)c3sccc3)C(=O)N[C@@H](C)C(C)C |
| SMILES | CO[C]1[CH][CH][CH][C]([CH]1)C(=O)N1CC[C@H](CC1)[C@@H](C(=O)N[C@H](C(C)C)C)NC(=O)C1=[CH][CH]=[CH]S1 |
| Gibbs energy | -1825.74392 |
| Thermal correction to Energy | 0.628706 |
| Thermal correction to Enthalpy | 0.62965 |
| Thermal correction to Gibbs energy | 0.528483 |
