| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1=C([C@@H](N2CCCSC2=[NH+]1)c3cccc(c3)NC(=O)Nc4ccc(cc4)C#N)C(=O)NC |
| Molar mass | 461.17597 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.39384 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.50297 |
| InChI | InChI=1/C24H25N6O2S/c1-15-20(22(31)26-2)21(30-11-4-12-33-24(30)27-15)17-5-3-6-19(13-17)29-23(32)28-18-9-7-16(14-25)8-10-18/h3,5-10,13,21,27H,4,11-12H2,1-2H3,(H,26,31)(H2,28,29,32)/t21-/m0/s1/f/h26,28-29H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1796.678735 |
| Input SMILES | CNC(=O)C1=C(C)[NH+]=C2N([C@H]1c1cccc(c1)NC(=O)Nc1ccc(cc1)C#N)CCCS2 |
| Number of orbitals | 549 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C24H25N6O2S/c1-15-20(22(31)26-2)21(30-11-4-12-33-24(30)27-15)17-5-3-6-19(13-17)29-23(32)28-18-9-7-16(14-25)8-10-18/h3,5-10,13,21,27H,4,11-12H2,1-2H3,(H,26,31)(H2,28,29,32)/t21-/m0/s1 |
| Total Energy | -1796.649405 |
| Entropy | 3.220124D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1796.648461 |
| Standard InChI Key | InChIKey=VTSKWRVYQQFZCE-NRFANRHFSA-N |
| Final Isomeric SMILES | CNC(=O)C1=C(C)N[C]2SCCCN2[C@H]1[C]3[CH][CH][CH][C]([CH]3)NC(=O)N[C]4[CH][CH][C]([CH][CH]4)C#N |
| SMILES | CNC(=O)C1=C(C)[NH][C]2[N@]([C@H]1[C]1[CH][CH][CH][C]([CH]1)NC(=O)N[C]1[CH][CH][C]([CH][CH]1)C#N)CCCS2 |
| Gibbs energy | -1796.744469 |
| Thermal correction to Energy | 0.532301 |
| Thermal correction to Enthalpy | 0.533245 |
| Thermal correction to Gibbs energy | 0.437236 |
