GENERAL INFO

Title: 000236057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H10N4O2S
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: -963.087003057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4710 2.3798 3.4383 4.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9693 -68.6391 -82.7478 -0.4621 10.7515 -1.3791

JOB |

Energies

Energy Value Units
SCF Done: -963.086993491 Eh
Zero-point correction 0.164254 Eh
Thermal correction to Energy 0.177951 Eh
Thermal correction to Enthalpy 0.178895 Eh
Thermal correction to Gibbs Free Energy 0.124173 Eh
Sum of electronic and zero-point Energies -962.922740 Eh
Sum of electronic and thermal Energies -962.909042 Eh
Sum of electronic and thermal Enthalpies -962.908098 Eh
Sum of electronic and thermal Free Energies -962.962820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3564 -1.7412 3.8139 4.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0559 -69.2091 -84.2679 -3.2850 -9.5910 -1.7625

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