| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CNC(=O)C[NH+]1CCN(CC1)CCC(=O)Nc2c(c3c(s2)CCC3)C#N |
| Molar mass | 418.22767 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.94243 |
| Number of basis functions | 503 |
| Zero Point Vibrational Energy | 0.566338 |
| InChI | InChI=1/C21H32N5O2S/c1-15(2)13-23-20(28)14-26-10-8-25(9-11-26)7-6-19(27)24-21-17(12-22)16-4-3-5-18(16)29-21/h15,26H,3-11,13-14H2,1-2H3,(H,23,28)(H,24,27)/f/h23-24H |
| Number of occupied orbitals | 112 |
| Energy at 0K | -1632.602255 |
| Input SMILES | N#Cc1c(NC(=O)CCN2CC[NH+](CC2)CC(=O)NCC(C)C)sc2c1CCC2 |
| Number of orbitals | 503 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C21H32N5O2S/c1-15(2)13-23-20(28)14-26-10-8-25(9-11-26)7-6-19(27)24-21-17(12-22)16-4-3-5-18(16)29-21/h15,26H,3-11,13-14H2,1-2H3,(H,23,28)(H,24,27) |
| Total Energy | -1632.573742 |
| Entropy | 3.195640D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1632.572798 |
| Standard InChI Key | InChIKey=DWOYKUHKONXDSR-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CNC(=O)C[NH]1CCN(CC1)CCC(=O)N[C]2SC3=C(CCC3)[C]2C#N |
| SMILES | N#C[C]1[C](SC2=[C]1CCC2)NC(=O)CCN1CC[NH](CC1)C[C]([NH]CC(C)C)=O |
| Gibbs energy | -1632.668076 |
| Thermal correction to Energy | 0.594851 |
| Thermal correction to Enthalpy | 0.595796 |
| Thermal correction to Gibbs energy | 0.500518 |
