| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1cc2cnn(c2nc1)C(C)C |
| Molar mass | 396.15798 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.63331 |
| Number of basis functions | 457 |
| Zero Point Vibrational Energy | 0.448572 |
| InChI | InChI=1/C16H24N6O4S/c1-4-27(25,26)20-7-5-6-17-15(23)16(24)21-13-8-12-9-19-22(11(2)3)14(12)18-10-13/h8-11,20H,4-7H2,1-3H3,(H,17,23)(H,21,24)/f/h17,21H |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1643.035378 |
| Input SMILES | CCS(=O)(=O)NCCCNC(=O)C(=O)Nc1cnc2c(c1)cnn2C(C)C |
| Number of orbitals | 457 |
| Number of virtual orbitals | 352 |
| Standard InChI | InChI=1S/C16H24N6O4S/c1-4-27(25,26)20-7-5-6-17-15(23)16(24)21-13-8-12-9-19-22(11(2)3)14(12)18-10-13/h8-11,20H,4-7H2,1-3H3,(H,17,23)(H,21,24) |
| Total Energy | -1643.009264 |
| Entropy | 3.024384D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1643.00832 |
| Standard InChI Key | InChIKey=ZSIDJAIGXDLNQZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[S](=O)(=O)NCCCNC(=O)C(=O)N[C]1[CH][N][C]2[C]([CH]1)C=NN2C(C)C |
| SMILES | CCS(=O)(=O)NCCC[NH][C](=O)[C]([NH][C]1[CH][N][C]2[C]([CH]1)[CH]=[N][N]2C(C)C)=O |
| Gibbs energy | -1643.098492 |
| Thermal correction to Energy | 0.474686 |
| Thermal correction to Enthalpy | 0.475631 |
| Thermal correction to Gibbs energy | 0.385459 |
