| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)OCCCNC(=O)c1c2c(nc3ccccc3n2)n4c1[nH]c(=O)c5c4cccc5 |
| Molar mass | 445.30529 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.80992 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.678518 |
| InChI | InChI=1/C24H39N5O3/c1-14(2)32-13-7-12-25-24(31)19-20-22(27-17-10-5-4-9-16(17)26-20)29-18-11-6-3-8-15(18)23(30)28-21(19)29/h14-18,20,22,26-27H,3-13H2,1-2H3,(H,25,31)(H,28,30)/t15-,16-,17-,18-,20+,22+/m1/s1/f/h25,28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1427.739509 |
| Input SMILES | CC(OCCCNC(=O)c1c2[nH]c(=O)c3c(n2c2c1nc1ccccc1n2)cccc3)C |
| Number of orbitals | 558 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C24H39N5O3/c1-14(2)32-13-7-12-25-24(31)19-20-22(27-17-10-5-4-9-16(17)26-20)29-18-11-6-3-8-15(18)23(30)28-21(19)29/h14-18,20,22,26-27H,3-13H2,1-2H3,(H,25,31)(H,28,30)/t15-,16-,17-,18-,20+,22+/m1/s1 |
| Total Energy | -1427.710677 |
| Entropy | 3.142009D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1427.709733 |
| Standard InChI Key | InChIKey=KYCFTPLINPWFBS-GDBLNUJPSA-N |
| Final Isomeric SMILES | CC(C)OCCCNC(=O)[C]1[C]2NC(=O)[C@@H]3CCCC[C@H]3N2[C@@H]4N[C@@H]5CCCC[C@H]5N[C@@H]14 |
| SMILES | CC(OCCCNC(=O)[C]1[C]2NC(=O)[C@H]3[C@H]([N@]2[C@H]2[C@H]1N[C@@H]1CCCC[C@H]1N2)CCCC3)C |
| Gibbs energy | -1427.803412 |
| Thermal correction to Energy | 0.70735 |
| Thermal correction to Enthalpy | 0.708294 |
| Thermal correction to Gibbs energy | 0.614615 |
