| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCn1cnnc1c2cccc(c2)NC(=O)c3c(cc(s3)NC(=O)C4CC4)C |
| Molar mass | 395.1416 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72882 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.418777 |
| InChI | InChI=1/C20H21N5O2S/c1-3-25-11-21-24-18(25)14-5-4-6-15(10-14)22-20(27)17-12(2)9-16(28-17)23-19(26)13-7-8-13/h4-6,9-11,13H,3,7-8H2,1-2H3,(H,22,27)(H,23,26)/f/h22-23H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1588.637854 |
| Input SMILES | CCn1cnnc1c1cccc(c1)NC(=O)c1sc(cc1C)NC(=O)C1CC1 |
| Number of orbitals | 466 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C20H21N5O2S/c1-3-25-11-21-24-18(25)14-5-4-6-15(10-14)22-20(27)17-12(2)9-16(28-17)23-19(26)13-7-8-13/h4-6,9-11,13H,3,7-8H2,1-2H3,(H,22,27)(H,23,26) |
| Total Energy | -1588.612791 |
| Entropy | 2.909509D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1588.611846 |
| Standard InChI Key | InChIKey=AZRBYNMGJHNXMN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN1C=N[N][C]1[C]2[CH][CH][CH][C]([CH]2)NC(=O)c3sc(NC(=O)C4CC4)cc3C |
| SMILES | CCN1C=[N][N][C]1[C]1[CH][CH][CH][C]([CH]1)NC(=O)C1=[C]([CH]=[C](S1)NC(=O)C1CC1)C |
| Gibbs energy | -1588.698593 |
| Thermal correction to Energy | 0.443841 |
| Thermal correction to Enthalpy | 0.444785 |
| Thermal correction to Gibbs energy | 0.358038 |
