GENERAL INFO

Title: 000032469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -987.687143478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3769 -3.1506 3.7341 8.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7108 -87.4919 -86.2181 -7.9276 -9.5150 7.9223

JOB |

Energies

Energy Value Units
SCF Done: -987.687097101 Eh
Zero-point correction 0.227143 Eh
Thermal correction to Energy 0.243116 Eh
Thermal correction to Enthalpy 0.244060 Eh
Thermal correction to Gibbs Free Energy 0.179775 Eh
Sum of electronic and zero-point Energies -987.459954 Eh
Sum of electronic and thermal Energies -987.443981 Eh
Sum of electronic and thermal Enthalpies -987.443037 Eh
Sum of electronic and thermal Free Energies -987.507322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9304 4.8675 2.5618 8.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0308 -86.5096 -82.0256 -0.4900 7.8243 -8.4721

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