GENERAL INFO

Title: 000104788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 7 O 8 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: -1772.50971270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3155 4.0158 -1.6131 12.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6453 -145.2783 -158.8772 1.8591 -1.7954 3.4188

JOB |

Energies

Energy Value Units
SCF Done: -1772.50965709 Eh
Zero-point correction 0.311498 Eh
Thermal correction to Energy 0.338320 Eh
Thermal correction to Enthalpy 0.339264 Eh
Thermal correction to Gibbs Free Energy 0.252819 Eh
Sum of electronic and zero-point Energies -1772.198159 Eh
Sum of electronic and thermal Energies -1772.171337 Eh
Sum of electronic and thermal Enthalpies -1772.170393 Eh
Sum of electronic and thermal Free Energies -1772.256838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6752 1.9864 -2.5516 12.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5034 -144.9007 -159.3040 -0.6050 -1.3178 -2.0304

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