GENERAL INFO

Title: 000093993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -2045.98795857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1187 7.5858 5.1395 9.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7603 -170.1151 -169.6997 -1.1195 8.0244 2.8503

JOB |

Energies

Energy Value Units
SCF Done: -2045.98785288 Eh
Zero-point correction 0.306847 Eh
Thermal correction to Energy 0.334336 Eh
Thermal correction to Enthalpy 0.335280 Eh
Thermal correction to Gibbs Free Energy 0.243337 Eh
Sum of electronic and zero-point Energies -2045.681006 Eh
Sum of electronic and thermal Energies -2045.653517 Eh
Sum of electronic and thermal Enthalpies -2045.652573 Eh
Sum of electronic and thermal Free Energies -2045.744516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4180 9.3315 0.8694 9.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5287 -170.0127 -173.4582 1.5324 6.4786 2.3074

Report data Creative Commons License
This HTML file Creative Commons License