GENERAL INFO

Title: 000060455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 4 O 5 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: -1495.30224319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7176 2.8663 -2.4474 6.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9063 -177.0369 -128.8406 -1.5974 6.4240 -8.2011

JOB |

Energies

Energy Value Units
SCF Done: -1495.30221556 Eh
Zero-point correction 0.266194 Eh
Thermal correction to Energy 0.288861 Eh
Thermal correction to Enthalpy 0.289805 Eh
Thermal correction to Gibbs Free Energy 0.211668 Eh
Sum of electronic and zero-point Energies -1495.036022 Eh
Sum of electronic and thermal Energies -1495.013355 Eh
Sum of electronic and thermal Enthalpies -1495.012410 Eh
Sum of electronic and thermal Free Energies -1495.090547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0189 2.3086 -2.3111 6.8482

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5515 -170.2530 -134.6030 4.2396 7.8754 -15.7122

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