GENERAL INFO

Title: 000078470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -1116.65750785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4147 -0.6865 -1.8889 3.9623

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2288 -107.4521 -99.3037 -6.0869 6.7189 4.3739

JOB |

Energies

Energy Value Units
SCF Done: -1116.65752848 Eh
Zero-point correction 0.210080 Eh
Thermal correction to Energy 0.226848 Eh
Thermal correction to Enthalpy 0.227792 Eh
Thermal correction to Gibbs Free Energy 0.164257 Eh
Sum of electronic and zero-point Energies -1116.447448 Eh
Sum of electronic and thermal Energies -1116.430680 Eh
Sum of electronic and thermal Enthalpies -1116.429736 Eh
Sum of electronic and thermal Free Energies -1116.493271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5201 -0.5401 1.7372 3.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9654 -107.9931 -99.2562 4.8038 8.1001 -4.2788

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