GENERAL INFO

Title: 000100465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 6 O 4 S 2
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: -1889.39235347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0365 -3.8241 -3.7802 5.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.9994 -150.8675 -164.4986 2.5507 13.8045 0.1277

JOB |

Energies

Energy Value Units
SCF Done: -1889.39237685 Eh
Zero-point correction 0.268287 Eh
Thermal correction to Energy 0.291335 Eh
Thermal correction to Enthalpy 0.292279 Eh
Thermal correction to Gibbs Free Energy 0.212608 Eh
Sum of electronic and zero-point Energies -1889.124090 Eh
Sum of electronic and thermal Energies -1889.101042 Eh
Sum of electronic and thermal Enthalpies -1889.100098 Eh
Sum of electronic and thermal Free Energies -1889.179769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1330 4.7496 -2.4395 5.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.6955 -152.3022 -162.6895 5.7178 -13.2470 2.9287

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