GENERAL INFO

Title: 000208602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 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: -868.715672296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6825 -1.3085 2.9451 3.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8897 -67.3172 -68.8789 5.0883 -1.3482 -2.8617

JOB |

Energies

Energy Value Units
SCF Done: -868.715658017 Eh
Zero-point correction 0.124324 Eh
Thermal correction to Energy 0.134114 Eh
Thermal correction to Enthalpy 0.135058 Eh
Thermal correction to Gibbs Free Energy 0.088290 Eh
Sum of electronic and zero-point Energies -868.591334 Eh
Sum of electronic and thermal Energies -868.581544 Eh
Sum of electronic and thermal Enthalpies -868.580600 Eh
Sum of electronic and thermal Free Energies -868.627368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6776 2.1284 -2.4231 3.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8902 -65.1158 -70.4917 -5.5172 -0.2990 -2.3004

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