GENERAL INFO

Title: 000031550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 3 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: -1041.94698096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5388 1.6050 -1.5628 8.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0873 -85.3580 -90.8905 1.3237 3.2602 -0.9368

JOB |

Energies

Energy Value Units
SCF Done: -1041.94700115 Eh
Zero-point correction 0.154459 Eh
Thermal correction to Energy 0.168365 Eh
Thermal correction to Enthalpy 0.169309 Eh
Thermal correction to Gibbs Free Energy 0.110745 Eh
Sum of electronic and zero-point Energies -1041.792542 Eh
Sum of electronic and thermal Energies -1041.778636 Eh
Sum of electronic and thermal Enthalpies -1041.777692 Eh
Sum of electronic and thermal Free Energies -1041.836256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5021 2.3750 -0.1206 8.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2001 -87.0614 -89.5265 -2.2044 3.7136 2.6880

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