retrievium

C[NH+](C)[C@@H]1[C@H]2C[C@H]3Cc4c(ccc(c4C(=O)C3=C([C@]2(C(=O)C(=C1[O-])C(=O)N)O)O)O)N(C)C

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	C[NH+](C)[C@@H]1[C@H]2C[C@H]3Cc4c(ccc(c4C(=O)C3=C([C@]2(C(=O)C(=C1[O-])C(=O)N)O)O)O)N(C)C
Molar mass	457.1849
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	9.6986
Number of basis functions	549
Zero Point Vibrational Energy	0.530094
InChI	InChI=1/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,26-27,30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m1/s1/f/h24H2
Number of occupied orbitals	121
Energy at 0K	-1573.511476
Input SMILES	C[NH+]([C@H]1C(=C(C(=O)N)C(=O)[C@]2([C@@H]1C[C@H]1Cc3c(C(=O)C1=C2O)c(O)ccc3N(C)C)O)[O-])C
Number of orbitals	549
Number of virtual orbitals	428
Standard InChI	InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,26-27,30,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m1/s1
Total Energy	-1573.483269
Entropy	2.932249D-04
Number of imaginary frequencies	0
Enthalpy	-1573.482325
Standard InChI Key	InChIKey=HQMSALVLHBIXLG-PYOFKWECSA-N
Final Isomeric SMILES	CN(C)[C]1[CH][CH][C](O)[C]2[C]([O])C3=C(O)[C@]4(O)[C@H](C[C@H]3C[C]12)[C@@H]([NH](C)C)C(=O)[C](C(N)=O)C4=O
SMILES	C[NH]([C@H]1[C](=O)[C]([C](=O)[C@]2([C@@H]1C[C@H]1C[C]3[C]([CH][CH][C]([C]3[C]([O])C1=C2O)O)N(C)C)O)C(=O)N)C
Gibbs energy	-1573.56975
Thermal correction to Energy	0.558301
Thermal correction to Enthalpy	0.559245
Thermal correction to Gibbs energy	0.47182