GENERAL INFO

Title: 000091118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 3 S 4
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: -2445.81561107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0416 -1.6977 0.5451 7.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8776 -168.3198 -158.8351 -15.4948 -1.3389 -4.8082

JOB |

Energies

Energy Value Units
SCF Done: -2445.81559494 Eh
Zero-point correction 0.240449 Eh
Thermal correction to Energy 0.264687 Eh
Thermal correction to Enthalpy 0.265631 Eh
Thermal correction to Gibbs Free Energy 0.180493 Eh
Sum of electronic and zero-point Energies -2445.575146 Eh
Sum of electronic and thermal Energies -2445.550908 Eh
Sum of electronic and thermal Enthalpies -2445.549963 Eh
Sum of electronic and thermal Free Energies -2445.635102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0621 1.5506 0.6968 7.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1221 -167.3507 -158.3956 -13.8885 0.7375 4.3184

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