| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@@H](c2cccs2)NCC(=O)NN3C(=O)C4(CCC(CC4)C)NC3=O |
| Molar mass | 454.20386 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.03332 |
| Number of basis functions | 544 |
| Zero Point Vibrational Energy | 0.555779 |
| InChI | InChI=1/C24H30N4O3S/c1-3-17-6-8-18(9-7-17)21(19-5-4-14-32-19)25-15-20(29)27-28-22(30)24(26-23(28)31)12-10-16(2)11-13-24/h4-9,14,16,21,25H,3,10-13,15H2,1-2H3,(H,26,31)(H,27,29)/t16-,21-,24+/m0/s1/f/h26-27H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1765.682049 |
| Input SMILES | CCc1ccc(cc1)[C@@H](c1cccs1)NCC(=O)NN1C(=O)NC2(C1=O)CCC(CC2)C |
| Number of orbitals | 544 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C24H30N4O3S/c1-3-17-6-8-18(9-7-17)21(19-5-4-14-32-19)25-15-20(29)27-28-22(30)24(26-23(28)31)12-10-16(2)11-13-24/h4-9,14,16,21,25H,3,10-13,15H2,1-2H3,(H,26,31)(H,27,29)/t16-,21-,24+/m0/s1 |
| Total Energy | -1765.653036 |
| Entropy | 3.214556D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1765.652092 |
| Standard InChI Key | InChIKey=JCLQITIEAWJKMR-LYAKXMMSSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@H](NCC(=O)NN2C(=O)N[C@]3(CC[C@@H](C)CC3)C2=O)c4sccc4 |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H](C1=[CH][CH]=CS1)NCC(=O)NN1C(=O)N[C@@]2(C1=O)CC[C@H](CC2)C |
| Gibbs energy | -1765.747934 |
| Thermal correction to Energy | 0.584792 |
| Thermal correction to Enthalpy | 0.585736 |
| Thermal correction to Gibbs energy | 0.489894 |
