| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCn1c(c(c(=O)[nH]c1=O)N(Cc2ccco2)C(=O)Cn3c(=O)c4c(ncn4C)n(c3=O)C)N |
| Molar mass | 498.19753 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.34896 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.534254 |
| InChI | InChI=1/C22H26N8O6/c1-4-5-8-28-17(23)15(19(32)25-21(28)34)29(10-13-7-6-9-36-13)14(31)11-30-20(33)16-18(24-12-26(16)2)27(3)22(30)35/h6-7,9,12H,4-5,8,10-11,23H2,1-3H3,(H,25,32,34)/f/h25H |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1732.565445 |
| Input SMILES | CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)Cn1c(=O)c2n(C)cnc2n(c1=O)C)Cc1ccco1 |
| Number of orbitals | 592 |
| Number of virtual orbitals | 461 |
| Standard InChI | InChI=1S/C22H26N8O6/c1-4-5-8-28-17(23)15(19(32)25-21(28)34)29(10-13-7-6-9-36-13)14(31)11-30-20(33)16-18(24-12-26(16)2)27(3)22(30)35/h6-7,9,12H,4-5,8,10-11,23H2,1-3H3,(H,25,32,34) |
| Total Energy | -1732.533395 |
| Entropy | 3.427570D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1732.532451 |
| Standard InChI Key | InChIKey=MWAZNQMGERMRPT-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCCCN1[C](N)[C](N(Cc2occc2)C(=O)CN3C(=O)[C]4[C]([N][CH]N4C)N(C)C3=O)C(=O)NC1=O |
| SMILES | CCCCN1C(=O)NC(=O)[C]([C]1N)N(C(=O)CN1C(=O)N(C)[C]2[C](C1=O)[N]([CH][N]2)C)CC1=[CH][CH]=CO1 |
| Gibbs energy | -1732.634644 |
| Thermal correction to Energy | 0.566304 |
| Thermal correction to Enthalpy | 0.567248 |
| Thermal correction to Gibbs energy | 0.465055 |
