GENERAL INFO

Title: 000295895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O3S
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: -964.725841623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4095 -0.5168 -0.4433 4.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2566 -84.6308 -76.8176 0.3845 2.0194 -1.9105

JOB |

Energies

Energy Value Units
SCF Done: -964.725828085 Eh
Zero-point correction 0.120817 Eh
Thermal correction to Energy 0.132633 Eh
Thermal correction to Enthalpy 0.133578 Eh
Thermal correction to Gibbs Free Energy 0.081378 Eh
Sum of electronic and zero-point Energies -964.605011 Eh
Sum of electronic and thermal Energies -964.593195 Eh
Sum of electronic and thermal Enthalpies -964.592250 Eh
Sum of electronic and thermal Free Energies -964.644450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4120 -0.6641 0.0088 4.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9856 -84.9057 -76.5629 -1.4155 0.0269 -0.0205

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