GENERAL INFO

Title: 000005734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2528
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: -1041.80556857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 2.0592 2.3417 3.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0373 -97.3336 -93.6267 1.4707 -9.1955 1.8390

JOB |

Energies

Energy Value Units
SCF Done: -1041.80548453 Eh
Zero-point correction 0.152537 Eh
Thermal correction to Energy 0.165879 Eh
Thermal correction to Enthalpy 0.166823 Eh
Thermal correction to Gibbs Free Energy 0.111420 Eh
Sum of electronic and zero-point Energies -1041.652948 Eh
Sum of electronic and thermal Energies -1041.639606 Eh
Sum of electronic and thermal Enthalpies -1041.638661 Eh
Sum of electronic and thermal Free Energies -1041.694065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3809 1.6820 -2.5979 3.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2935 -96.8971 -94.8585 -7.4782 -5.8021 -0.2834

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