| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCNC(=O)Cc1ccc(cc1)n2c(=O)c3ccccc3n(c2=O)CC(=O)NC(C)C |
| Molar mass | 436.21106 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.21345 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.532205 |
| InChI | InChI=1/C24H28N4O4/c1-4-13-25-21(29)14-17-9-11-18(12-10-17)28-23(31)19-7-5-6-8-20(19)27(24(28)32)15-22(30)26-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,25,29)(H,26,30)/f/h25-26H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1441.973303 |
| Input SMILES | CCCNC(=O)Cc1ccc(cc1)n1c(=O)c2ccccc2n(c1=O)CC(=O)NC(C)C |
| Number of orbitals | 536 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C24H28N4O4/c1-4-13-25-21(29)14-17-9-11-18(12-10-17)28-23(31)19-7-5-6-8-20(19)27(24(28)32)15-22(30)26-16(2)3/h5-12,16H,4,13-15H2,1-3H3,(H,25,29)(H,26,30) |
| Total Energy | -1441.94384 |
| Entropy | 3.340466D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1441.942896 |
| Standard InChI Key | InChIKey=ARMSQQASWZGHGO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCNC(=O)C[C]1[CH][CH][C]([CH][CH]1)N2C(=O)[C]3[CH][CH][CH][CH][C]3N(CC(=O)NC(C)C)C2=O |
| SMILES | CCCNC(=O)C[C]1[CH][CH][C]([CH][CH]1)N1C(=O)N(CC(=O)NC(C)C)[C]2[C]([CH][CH][CH][CH]2)C1=O |
| Gibbs energy | -1442.042492 |
| Thermal correction to Energy | 0.561668 |
| Thermal correction to Enthalpy | 0.562612 |
| Thermal correction to Gibbs energy | 0.463016 |
