GENERAL INFO

Title: 000002654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4 O 6 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: -2044.78265834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5460 4.4296 4.1534 6.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3723 -148.4992 -176.3218 -0.6512 -14.9955 -1.2504

JOB |

Energies

Energy Value Units
SCF Done: -2044.78264971 Eh
Zero-point correction 0.285246 Eh
Thermal correction to Energy 0.311386 Eh
Thermal correction to Enthalpy 0.312330 Eh
Thermal correction to Gibbs Free Energy 0.225071 Eh
Sum of electronic and zero-point Energies -2044.497404 Eh
Sum of electronic and thermal Energies -2044.471264 Eh
Sum of electronic and thermal Enthalpies -2044.470320 Eh
Sum of electronic and thermal Free Energies -2044.557578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8226 4.9143 -3.4328 6.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1442 -149.5505 -174.7002 3.1423 -15.8791 4.9371

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