GENERAL INFO

Title: 000100544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 O 5 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: -1781.67049574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6731 0.2099 -1.2352 2.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7078 -143.4381 -132.3032 -18.4809 14.5394 -5.9347

JOB |

Energies

Energy Value Units
SCF Done: -1781.67030900 Eh
Zero-point correction 0.290192 Eh
Thermal correction to Energy 0.316636 Eh
Thermal correction to Enthalpy 0.317580 Eh
Thermal correction to Gibbs Free Energy 0.230089 Eh
Sum of electronic and zero-point Energies -1781.380117 Eh
Sum of electronic and thermal Energies -1781.353673 Eh
Sum of electronic and thermal Enthalpies -1781.352729 Eh
Sum of electronic and thermal Free Energies -1781.440220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6063 0.8907 1.0636 2.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5096 -141.2336 -137.1070 -0.8297 -22.7675 7.3217

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