GENERAL INFO

Title: 000255737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O2S
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: -1172.01044324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2169 -1.3673 0.0007 4.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6159 -109.6475 -105.3198 -6.7189 -0.0045 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1172.01044860 Eh
Zero-point correction 0.229440 Eh
Thermal correction to Energy 0.247407 Eh
Thermal correction to Enthalpy 0.248351 Eh
Thermal correction to Gibbs Free Energy 0.181582 Eh
Sum of electronic and zero-point Energies -1171.781008 Eh
Sum of electronic and thermal Energies -1171.763042 Eh
Sum of electronic and thermal Enthalpies -1171.762098 Eh
Sum of electronic and thermal Free Energies -1171.828867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1993 1.4205 -0.0013 4.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0159 -109.3180 -105.3199 6.5007 0.0051 -0.0019

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