GENERAL INFO

Title: 000187027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 7 O 8 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2000.74013415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8850 6.8303 -12.3841 15.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.2180 -200.6331 -205.5145 2.9970 -11.5825 15.1512

JOB |

Energies

Energy Value Units
SCF Done: -2000.74020444 Eh
Zero-point correction 0.344558 Eh
Thermal correction to Energy 0.374958 Eh
Thermal correction to Enthalpy 0.375902 Eh
Thermal correction to Gibbs Free Energy 0.278660 Eh
Sum of electronic and zero-point Energies -2000.395647 Eh
Sum of electronic and thermal Energies -2000.365246 Eh
Sum of electronic and thermal Enthalpies -2000.364302 Eh
Sum of electronic and thermal Free Energies -2000.461545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1180 -13.5593 0.3702 15.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8602 -212.5823 -191.8672 -15.8805 -5.0240 -16.6776

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