GENERAL INFO

Title: 000071256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 7 O 5 S 4
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: -2968.17932338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6421 -1.2865 -0.1870 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.7288 -200.2518 -206.5661 -50.1742 9.8234 -16.4411

JOB |

Energies

Energy Value Units
SCF Done: -2968.17933229 Eh
Zero-point correction 0.312010 Eh
Thermal correction to Energy 0.344910 Eh
Thermal correction to Enthalpy 0.345854 Eh
Thermal correction to Gibbs Free Energy 0.239609 Eh
Sum of electronic and zero-point Energies -2967.867322 Eh
Sum of electronic and thermal Energies -2967.834422 Eh
Sum of electronic and thermal Enthalpies -2967.833478 Eh
Sum of electronic and thermal Free Energies -2967.939724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6174 1.2977 -0.4319 3.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.3770 -202.5901 -207.2228 -50.2121 -15.3424 12.4453

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