| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC(C)(C)n1c(nnn1)[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)[NH+]5CCC[C@@H](C5)C |
| Molar mass | 453.26141 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.77343 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.608721 |
| InChI | InChI=1/C24H33N6O3/c1-5-24(3,4)30-22(26-27-28-30)21(29-8-6-7-15(2)14-29)17-11-16-12-19-20(33-10-9-32-19)13-18(16)25-23(17)31/h11-13,15,21,29H,5-10,14H2,1-4H3,(H,25,31)/t15-,21+/m0/s1/f/h25H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1478.498052 |
| Input SMILES | CCC(n1nnnc1[C@@H](c1cc2cc3OCCOc3cc2[nH]c1=O)[NH+]1CCC[C@@H](C1)C)(C)C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C24H33N6O3/c1-5-24(3,4)30-22(26-27-28-30)21(29-8-6-7-15(2)14-29)17-11-16-12-19-20(33-10-9-32-19)13-18(16)25-23(17)31/h11-13,15,21,29H,5-10,14H2,1-4H3,(H,25,31)/t15-,21+/m0/s1 |
| Total Energy | -1478.469877 |
| Entropy | 2.985980D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1478.468932 |
| Standard InChI Key | InChIKey=CURPGKVQYBFBEJ-YCRPNKLZSA-N |
| Final Isomeric SMILES | CCC(C)(C)N1[N][N][N][C]1[C@H]([NH]2CCC[C@H](C)C2)C3=C[C]4[CH][C]5OCCO[C]5[CH][C]4N[C]3[O] |
| SMILES | CCC([N]1[N][N][N][C]1[C@@H](C1=[CH][C]2[CH][C]3[C]([CH][C]2N[C]1[O])OCCO3)[NH]1CCC[C@@H](C1)C)(C)C |
| Gibbs energy | -1478.557959 |
| Thermal correction to Energy | 0.636897 |
| Thermal correction to Enthalpy | 0.637841 |
| Thermal correction to Gibbs energy | 0.548814 |
