| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)[C@@H]1CCc2c(sc(c2C(=O)N)NC(=O)[C@H]3CCC[NH+](C3)CCC#N)C1 |
| Molar mass | 417.23242 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.75521 |
| Number of basis functions | 505 |
| Zero Point Vibrational Energy | 0.579282 |
| InChI | InChI=1/C22H33N4O2S/c1-22(2,3)15-7-8-16-17(12-15)29-21(18(16)19(24)27)25-20(28)14-6-4-10-26(13-14)11-5-9-23/h14-15,26H,4-8,10-13H2,1-3H3,(H2,24,27)(H,25,28)/t14-,15+/m0/s1/f/h25H,24H2 |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1616.604887 |
| Input SMILES | N#CCC[NH+]1CCC[C@@H](C1)C(=O)Nc1sc2c(c1C(=O)N)CC[C@H](C2)C(C)(C)C |
| Number of orbitals | 505 |
| Number of virtual orbitals | 393 |
| Standard InChI | InChI=1S/C22H33N4O2S/c1-22(2,3)15-7-8-16-17(12-15)29-21(18(16)19(24)27)25-20(28)14-6-4-10-26(13-14)11-5-9-23/h14-15,26H,4-8,10-13H2,1-3H3,(H2,24,27)(H,25,28)/t14-,15+/m0/s1 |
| Total Energy | -1616.576943 |
| Entropy | 3.013886D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1616.575999 |
| Standard InChI Key | InChIKey=JVHMGSVBQDPYIZ-LSDHHAIUSA-N |
| Final Isomeric SMILES | CC(C)(C)[C@@H]1CCC2=C(C1)S[C](NC(=O)[C@H]3CCC[NH](CCC#N)C3)[C]2[C](N)[O] |
| SMILES | N#CCC[NH]1CCC[C@@H](C1)C(=O)N[C]1SC2=[C]([C]1[C]([O])[NH2])CC[C@H](C2)C(C)(C)C |
| Gibbs energy | -1616.665858 |
| Thermal correction to Energy | 0.607227 |
| Thermal correction to Enthalpy | 0.608171 |
| Thermal correction to Gibbs energy | 0.518312 |
