GENERAL INFO

Title: 000101352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -1176.52788563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6981 0.8339 6.8638 9.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2954 -132.0391 -119.7878 9.6605 1.5251 18.2282

JOB |

Energies

Energy Value Units
SCF Done: -1176.52782683 Eh
Zero-point correction 0.229466 Eh
Thermal correction to Energy 0.247577 Eh
Thermal correction to Enthalpy 0.248521 Eh
Thermal correction to Gibbs Free Energy 0.180644 Eh
Sum of electronic and zero-point Energies -1176.298361 Eh
Sum of electronic and thermal Energies -1176.280250 Eh
Sum of electronic and thermal Enthalpies -1176.279306 Eh
Sum of electronic and thermal Free Energies -1176.347183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4598 -1.3364 -7.0109 9.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2378 -136.9456 -116.8822 -6.7605 -4.5044 16.2492

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