GENERAL INFO

Title: 000268996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N5O2S
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: -1208.78967731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1715 -1.7361 -1.2502 3.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5862 -113.8980 -112.7307 2.2980 4.0462 -1.7330

JOB |

Energies

Energy Value Units
SCF Done: -1208.78961324 Eh
Zero-point correction 0.213949 Eh
Thermal correction to Energy 0.229665 Eh
Thermal correction to Enthalpy 0.230609 Eh
Thermal correction to Gibbs Free Energy 0.169532 Eh
Sum of electronic and zero-point Energies -1208.575664 Eh
Sum of electronic and thermal Energies -1208.559948 Eh
Sum of electronic and thermal Enthalpies -1208.559004 Eh
Sum of electronic and thermal Free Energies -1208.620081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2331 -1.5847 1.3411 3.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9151 -113.6023 -112.4457 -1.5337 4.0839 1.6452

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