| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccn2c(c1)nc(c2NC(=O)c3cccc4c3OCC(=O)N4)c5cccs5 |
| Molar mass | 390.07866 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.84935 |
| Number of basis functions | 452 |
| Zero Point Vibrational Energy | 0.337466 |
| InChI | InChI=1/C20H14N4O3S/c25-16-11-27-18-12(5-3-6-13(18)21-16)20(26)23-19-17(14-7-4-10-28-14)22-15-8-1-2-9-24(15)19/h1-10H,11H2,(H,21,25)(H,23,26)/f/h21,23H |
| Number of occupied orbitals | 101 |
| Energy at 0K | -1605.094818 |
| Input SMILES | O=C1COc2c(N1)cccc2C(=O)Nc1c(nc2n1cccc2)c1cccs1 |
| Number of orbitals | 452 |
| Number of virtual orbitals | 351 |
| Standard InChI | InChI=1S/C20H14N4O3S/c25-16-11-27-18-12(5-3-6-13(18)21-16)20(26)23-19-17(14-7-4-10-28-14)22-15-8-1-2-9-24(15)19/h1-10H,11H2,(H,21,25)(H,23,26) |
| Total Energy | -1605.074164 |
| Entropy | 2.495589D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1605.07322 |
| Standard InChI Key | InChIKey=SZHXDKJKPJHNKO-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1CO[C]2[C]([CH][CH][CH][C]2C(=O)N[C]3[C]([N][C]4C=CC=CN34)c5sccc5)N1 |
| SMILES | O=C1CO[C]2[C]([CH][CH][CH][C]2C(=O)N[C]2[C]([N][C]3[CH]=[CH][CH]=CN23)C2=[CH][CH]=CS2)N1 |
| Gibbs energy | -1605.147626 |
| Thermal correction to Energy | 0.35812 |
| Thermal correction to Enthalpy | 0.359064 |
| Thermal correction to Gibbs energy | 0.284658 |
