| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCn1c(=O)c2ccccc2c(n1)C(=O)N(CCOC)c3c(n(c(=O)[nH]c3=O)CCCC)N |
| Molar mass | 498.25907 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.92664 |
| Number of basis functions | 608 |
| Zero Point Vibrational Energy | 0.630972 |
| InChI | InChI=1/C25H36N6O5/c1-4-6-10-14-31-23(33)18-12-9-8-11-17(18)19(28-31)24(34)29(15-16-36-3)20-21(26)30(13-7-5-2)25(35)27-22(20)32/h8-9,11-12,20-21H,4-7,10,13-16,26H2,1-3H3,(H,27,32,35)/t20-,21-/m0/s1/f/h27H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1666.938176 |
| Input SMILES | CCCCCn1nc(C(=O)N(c2c(=O)[nH]c(=O)n(c2N)CCCC)CCOC)c2c(c1=O)cccc2 |
| Number of orbitals | 608 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C25H36N6O5/c1-4-6-10-14-31-23(33)18-12-9-8-11-17(18)19(28-31)24(34)29(15-16-36-3)20-21(26)30(13-7-5-2)25(35)27-22(20)32/h8-9,11-12,20-21H,4-7,10,13-16,26H2,1-3H3,(H,27,32,35)/t20-,21-/m0/s1 |
| Total Energy | -1666.903706 |
| Entropy | 3.596445D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1666.902762 |
| Standard InChI Key | InChIKey=WICCXBWFHCDNPA-SFTDATJTSA-N |
| Final Isomeric SMILES | CCCCCN1N=C(C(=O)N(CCOC)[C@H]2[C@@H](N)N(CCCC)C(=O)NC2=O)c3ccccc3C1=O |
| SMILES | CCCCCn1nc(C(=O)N([C@@H]2C(=O)NC(=O)N([C@@H]2N)CCCC)CCOC)c2c(c1=O)cccc2 |
| Gibbs energy | -1667.00999 |
| Thermal correction to Energy | 0.665441 |
| Thermal correction to Enthalpy | 0.666385 |
| Thermal correction to Gibbs energy | 0.559157 |
