GENERAL INFO

Title: 000122893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 6 O 6 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: -1679.99194181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9294 4.3827 6.2356 10.9985

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.9623 -159.6930 -158.9774 12.3188 -4.5870 4.1299

JOB |

Energies

Energy Value Units
SCF Done: -1679.99196549 Eh
Zero-point correction 0.280590 Eh
Thermal correction to Energy 0.305179 Eh
Thermal correction to Enthalpy 0.306123 Eh
Thermal correction to Gibbs Free Energy 0.220711 Eh
Sum of electronic and zero-point Energies -1679.711376 Eh
Sum of electronic and thermal Energies -1679.686786 Eh
Sum of electronic and thermal Enthalpies -1679.685842 Eh
Sum of electronic and thermal Free Energies -1679.771255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2693 -2.1138 6.9378 10.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1524 -159.2104 -156.9976 5.3483 2.6202 -3.2059

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