| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)CC(=O)NCCn2c(=O)ccc(n2)c3c(nc(s3)c4ccccc4)C |
| Molar mass | 444.162 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.86813 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.480955 |
| InChI | InChI=1/C25H24N4O2S/c1-17-8-10-19(11-9-17)16-22(30)26-14-15-29-23(31)13-12-21(28-29)24-18(2)27-25(32-24)20-6-4-3-5-7-20/h3-13H,14-16H2,1-2H3,(H,26,30)/f/h26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1725.254225 |
| Input SMILES | O=C(Cc1ccc(cc1)C)NCCn1nc(ccc1=O)c1sc(nc1C)c1ccccc1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C25H24N4O2S/c1-17-8-10-19(11-9-17)16-22(30)26-14-15-29-23(31)13-12-21(28-29)24-18(2)27-25(32-24)20-6-4-3-5-7-20/h3-13H,14-16H2,1-2H3,(H,26,30) |
| Total Energy | -1725.226235 |
| Entropy | 3.272145D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1725.225291 |
| Standard InChI Key | InChIKey=QORLRWWWOLMEDF-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)CC(=O)NCCN2N=C(C=CC2=O)c3sc(nc3C)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | O=C(C[C]1[CH][CH][C]([CH][CH]1)C)NCCn1nc(ccc1=O)C1=[C]([N]=C(S1)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -1725.32285 |
| Thermal correction to Energy | 0.508945 |
| Thermal correction to Enthalpy | 0.50989 |
| Thermal correction to Gibbs energy | 0.41233 |
