GENERAL INFO

Title: 000255245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O3S
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: -1137.55357901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6944 -2.9817 -2.9982 5.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2434 -108.0547 -103.5490 10.4050 12.9313 -1.1147

JOB |

Energies

Energy Value Units
SCF Done: -1137.55355141 Eh
Zero-point correction 0.221078 Eh
Thermal correction to Energy 0.237027 Eh
Thermal correction to Enthalpy 0.237971 Eh
Thermal correction to Gibbs Free Energy 0.176486 Eh
Sum of electronic and zero-point Energies -1137.332473 Eh
Sum of electronic and thermal Energies -1137.316524 Eh
Sum of electronic and thermal Enthalpies -1137.315580 Eh
Sum of electronic and thermal Free Energies -1137.377065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7628 2.2603 -3.5015 5.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1499 -104.9984 -105.3745 7.0799 -13.9006 -0.1314

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