| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)N2C(=O)/C(=C(/NCCc3cnc[nH]3)\Nc4ccccc4)/C(=O)NC2=O |
| Molar mass | 430.17534 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.66298 |
| Number of basis functions | 524 |
| Zero Point Vibrational Energy | 0.462855 |
| InChI | InChI=1/C23H22N6O3/c1-15-7-9-18(10-8-15)29-22(31)19(21(30)28-23(29)32)20(27-16-5-3-2-4-6-16)25-12-11-17-13-24-14-26-17/h2-10,13-14,25,27H,11-12H2,1H3,(H,24,26)(H,28,30,32)/f/h26,28H |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1434.688457 |
| Input SMILES | Cc1ccc(cc1)N1C(=O)NC(=O)/C(=C(/Nc2ccccc2)\NCCc2[nH]cnc2)/C1=O |
| Number of orbitals | 524 |
| Number of virtual orbitals | 411 |
| Standard InChI | InChI=1S/C23H22N6O3/c1-15-7-9-18(10-8-15)29-22(31)19(21(30)28-23(29)32)20(27-16-5-3-2-4-6-16)25-12-11-17-13-24-14-26-17/h2-10,13-14,25,27H,11-12H2,1H3,(H,24,26)(H,28,30,32) |
| Total Energy | -1434.662023 |
| Entropy | 3.058796D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1434.661079 |
| Standard InChI Key | InChIKey=GIRNSHRUXRMWEU-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)N2C(=O)NC(=O)[C]([C](NCCc3[nH]cnc3)N[C]4[CH][CH][CH][CH][CH]4)C2=O |
| SMILES | C[C]1[CH][CH][C]([CH][CH]1)N1C(=O)N[C]([C]([C]1=O)[C]([NH][C]1[CH][CH][CH][CH][CH]1)[NH]CCC1=[CH][N]=[CH][NH]1)=O |
| Gibbs energy | -1434.752277 |
| Thermal correction to Energy | 0.48929 |
| Thermal correction to Enthalpy | 0.490234 |
| Thermal correction to Gibbs energy | 0.399036 |
