GENERAL INFO

Title: 000174489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 2 O 4 S 2
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: -1398.30902050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2109 -0.0002 3.9600 4.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6193 -95.1648 -91.8500 0.0002 4.5508 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1398.30901586 Eh
Zero-point correction 0.095487 Eh
Thermal correction to Energy 0.107398 Eh
Thermal correction to Enthalpy 0.108342 Eh
Thermal correction to Gibbs Free Energy 0.057346 Eh
Sum of electronic and zero-point Energies -1398.213529 Eh
Sum of electronic and thermal Energies -1398.201618 Eh
Sum of electronic and thermal Enthalpies -1398.200674 Eh
Sum of electronic and thermal Free Energies -1398.251670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2424 0.0000 -3.9501 4.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6234 -95.1649 -91.2121 0.0000 4.2275 0.0000

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