| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC1(CC(CC([NH2+]1)(C)C)NC(=O)CSc2nc([nH]n2)N/N=C/c3cccc(c3)Oc4ccccc4)C |
| Molar mass | 508.24947 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.16473 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.630061 |
| InChI | InChI=1/C26H34N7O2S/c1-25(2)14-19(15-26(3,4)33-25)28-22(34)17-36-24-29-23(31-32-24)30-27-16-18-9-8-12-21(13-18)35-20-10-6-5-7-11-20/h5-13,16,19H,14-15,17,33H2,1-4H3,(H,28,34)(H2,29,30,31,32)/b27-16+/f/h28,30-31H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -1931.888682 |
| Input SMILES | O=C(NC1CC(C)(C)[NH2+]C(C1)(C)C)CSc1n[nH]c(n1)N/N=C/c1cccc(c1)Oc1ccccc1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 477 |
| Standard InChI | InChI=1S/C26H34N7O2S/c1-25(2)14-19(15-26(3,4)33-25)28-22(34)17-36-24-29-23(31-32-24)30-27-16-18-9-8-12-21(13-18)35-20-10-6-5-7-11-20/h5-13,16,19H,14-15,17,33H2,1-4H3,(H,28,34)(H2,29,30,31,32)/b27-16+ |
| Total Energy | -1931.855389 |
| Entropy | 3.626564D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1931.854445 |
| Standard InChI Key | InChIKey=HNEKTRITDCGWTL-JVWAILMASA-N |
| Final Isomeric SMILES | CC1(C)CC(CC(C)(C)[NH2]1)NC(=O)CS[C]2[N]N[C]([N]2)N\N=C\[C]3[CH][CH][CH][C]([CH]3)O[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(NC1CC(C)(C)[NH2]C(C1)(C)C)CS[C]1[N]N[C]([N]1)N/N=C/[C]1[CH][CH][CH][C]([CH]1)O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1931.962571 |
| Thermal correction to Energy | 0.663353 |
| Thermal correction to Enthalpy | 0.664298 |
| Thermal correction to Gibbs energy | 0.556172 |
