GENERAL INFO

Title: 000068933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1192.63247289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3064 8.5905 0.5565 8.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3461 -114.9207 -112.8588 -11.9050 0.1515 8.7563

JOB |

Energies

Energy Value Units
SCF Done: -1192.63247236 Eh
Zero-point correction 0.220709 Eh
Thermal correction to Energy 0.238461 Eh
Thermal correction to Enthalpy 0.239405 Eh
Thermal correction to Gibbs Free Energy 0.172368 Eh
Sum of electronic and zero-point Energies -1192.411763 Eh
Sum of electronic and thermal Energies -1192.394012 Eh
Sum of electronic and thermal Enthalpies -1192.393068 Eh
Sum of electronic and thermal Free Energies -1192.460105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5638 -8.3081 -2.0837 8.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2707 -110.6528 -117.2949 -9.7758 -6.8026 -7.7755

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