GENERAL INFO

Title: 000159058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 O 4 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: -963.513385229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3918 -2.4858 -1.0158 10.7331

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2325 -70.0129 -75.9926 -2.6962 1.0101 5.1719

JOB |

Energies

Energy Value Units
SCF Done: -963.513354364 Eh
Zero-point correction 0.110280 Eh
Thermal correction to Energy 0.122051 Eh
Thermal correction to Enthalpy 0.122995 Eh
Thermal correction to Gibbs Free Energy 0.070085 Eh
Sum of electronic and zero-point Energies -963.403074 Eh
Sum of electronic and thermal Energies -963.391303 Eh
Sum of electronic and thermal Enthalpies -963.390359 Eh
Sum of electronic and thermal Free Energies -963.443269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3359 -2.8938 -0.0012 10.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1615 -66.7509 -79.1622 -3.0158 0.0301 0.0174

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