GENERAL INFO

Title: 000104790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 4 O 9 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: -2191.42383355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0776 0.7311 2.3769 3.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6677 -195.5207 -180.9474 6.9261 -5.9694 -22.2624

JOB |

Energies

Energy Value Units
SCF Done: -2191.42382034 Eh
Zero-point correction 0.237765 Eh
Thermal correction to Energy 0.265545 Eh
Thermal correction to Enthalpy 0.266489 Eh
Thermal correction to Gibbs Free Energy 0.178379 Eh
Sum of electronic and zero-point Energies -2191.186056 Eh
Sum of electronic and thermal Energies -2191.158276 Eh
Sum of electronic and thermal Enthalpies -2191.157332 Eh
Sum of electronic and thermal Free Energies -2191.245441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8435 -2.5892 -2.3573 3.9572

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4231 -182.3357 -183.5616 11.2752 -23.7525 4.3417

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