| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)CCC[C@@]23C(=O)N(C(=O)N3)CC(=O)NN4C(=O)C5(CCCCC5)NC4=O |
| Molar mass | 439.18557 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.4785 |
| Number of basis functions | 530 |
| Zero Point Vibrational Energy | 0.501029 |
| InChI | InChI=1/C22H25N5O5/c28-16(25-27-17(29)21(23-20(27)32)10-4-1-5-11-21)13-26-18(30)22(24-19(26)31)12-6-8-14-7-2-3-9-15(14)22/h2-3,7,9H,1,4-6,8,10-13H2,(H,23,32)(H,24,31)(H,25,28)/t22-/m0/s1/f/h23-25H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1493.843204 |
| Input SMILES | O=C(NN1C(=O)NC2(C1=O)CCCCC2)CN1C(=O)N[C@@]2(C1=O)CCCc1c2cccc1 |
| Number of orbitals | 530 |
| Number of virtual orbitals | 414 |
| Standard InChI | InChI=1S/C22H25N5O5/c28-16(25-27-17(29)21(23-20(27)32)10-4-1-5-11-21)13-26-18(30)22(24-19(26)31)12-6-8-14-7-2-3-9-15(14)22/h2-3,7,9H,1,4-6,8,10-13H2,(H,23,32)(H,24,31)(H,25,28)/t22-/m0/s1 |
| Total Energy | -1493.817085 |
| Entropy | 2.924132D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1493.81614 |
| Standard InChI Key | InChIKey=CSVOUAQENDEXAQ-QFIPXVFZSA-N |
| Final Isomeric SMILES | O=C(CN1C(=O)N[C@]2(CCC[C]3[CH][CH][CH][CH][C]23)C1=O)NN4C(=O)NC5(CCCCC5)C4=O |
| SMILES | O=C(NN1C(=O)NC2(C1=O)CCCCC2)CN1C(=O)N[C@@]2(C1=O)CCC[C]1[C]2[CH][CH][CH][CH]1 |
| Gibbs energy | -1493.903323 |
| Thermal correction to Energy | 0.527147 |
| Thermal correction to Enthalpy | 0.528092 |
| Thermal correction to Gibbs energy | 0.440909 |
