Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC[C@@H](C(=O)Nc1cc(cc(c1)C)C)n2c(=O)c3c(n(nc3c(n2)C)c4ccccc4)C |
Molar mass | 429.21648 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.73236 |
Number of basis functions | 534 |
Zero Point Vibrational Energy | 0.519478 |
InChI | InChI=1/C25H27N5O2/c1-6-21(24(31)26-19-13-15(2)12-16(3)14-19)30-25(32)22-18(5)29(20-10-8-7-9-11-20)28-23(22)17(4)27-30/h7-14,21H,6H2,1-5H3,(H,26,31)/t21-/m0/s1/f/h26H |
Number of occupied orbitals | 114 |
Energy at 0K | -1383.896338 |
Input SMILES | CC[C@H](n1nc(C)c2c(c1=O)c(C)n(n2)c1ccccc1)C(=O)Nc1cc(C)cc(c1)C |
Number of orbitals | 534 |
Number of virtual orbitals | 420 |
Standard InChI | InChI=1S/C25H27N5O2/c1-6-21(24(31)26-19-13-15(2)12-16(3)14-19)30-25(32)22-18(5)29(20-10-8-7-9-11-20)28-23(22)17(4)27-30/h7-14,21H,6H2,1-5H3,(H,26,31)/t21-/m0/s1 |
Total Energy | -1383.867305 |
Entropy | 3.208821D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -1383.866361 |
Standard InChI Key | InChIKey=OLMUPXZYEOIKGT-NRFANRHFSA-N |
Final Isomeric SMILES | CC[C@H](N1N=C(C)[C]2[N]N([C]3[CH][CH][CH][CH][CH]3)[C](C)[C]2C1=O)C(=O)N[C]4[CH][C](C)[CH][C](C)[CH]4 |
SMILES | CC[C@H](N1N=C(C)[C]2[C]([C](C)[N@@]([N]2)[C]2[CH][CH][CH][CH][CH]2)C1=O)C(=O)N[C]1[CH][C]([CH][C]([CH]1)C)C |
Gibbs energy | -1383.962032 |
Thermal correction to Energy | 0.548511 |
Thermal correction to Enthalpy | 0.549455 |
Thermal correction to Gibbs energy | 0.453784 |