| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1csc(n1)N2CCCN(CC2)C(=O)Nc3cc4cnn(c4nc3)C(C)C |
| Molar mass | 399.18413 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.82161 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.472749 |
| InChI | InChI=1/C19H25N7OS/c1-13(2)26-17-15(10-21-26)9-16(11-20-17)23-18(27)24-5-4-6-25(8-7-24)19-22-14(3)12-28-19/h9-13H,4-8H2,1-3H3,(H,23,27)/f/h23H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1587.097132 |
| Input SMILES | Cc1csc(n1)N1CCCN(CC1)C(=O)Nc1cnc2c(c1)cnn2C(C)C |
| Number of orbitals | 474 |
| Number of virtual orbitals | 368 |
| Standard InChI | InChI=1S/C19H25N7OS/c1-13(2)26-17-15(10-21-26)9-16(11-20-17)23-18(27)24-5-4-6-25(8-7-24)19-22-14(3)12-28-19/h9-13H,4-8H2,1-3H3,(H,23,27) |
| Total Energy | -1587.072724 |
| Entropy | 2.804796D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1587.07178 |
| Standard InChI Key | InChIKey=TULHRKUVXVAZOO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)N1N=C[C]2[CH][C]([CH][N][C]12)NC(=O)N3CCCN(CC3)[C]4[N]C(=CS4)C |
| SMILES | C[C]1=CS[C]([N]1)[N@]1CCCN(CC1)C(=O)N[C]1[CH][N][C]2[C]([CH]1)[CH]=[N][N]2C(C)C |
| Gibbs energy | -1587.155405 |
| Thermal correction to Energy | 0.497157 |
| Thermal correction to Enthalpy | 0.498101 |
| Thermal correction to Gibbs energy | 0.414477 |
