GENERAL INFO

Title: 000082267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 4 N 2 O 2 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: -659.840836399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 2.5066 -0.3962 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2675 -44.5573 -41.5340 0.0095 0.0043 0.9206

JOB |

Energies

Energy Value Units
SCF Done: -659.840836064 Eh
Zero-point correction 0.056013 Eh
Thermal correction to Energy 0.062212 Eh
Thermal correction to Enthalpy 0.063156 Eh
Thermal correction to Gibbs Free Energy 0.026608 Eh
Sum of electronic and zero-point Energies -659.784823 Eh
Sum of electronic and thermal Energies -659.778624 Eh
Sum of electronic and thermal Enthalpies -659.777680 Eh
Sum of electronic and thermal Free Energies -659.814228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0050 2.5377 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2677 -41.3235 -45.0708 -0.0461 0.0002 0.0492

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