GENERAL INFO

Title: 000132090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 4 O 4 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: -1309.78766612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1293 -3.0417 0.0143 3.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8343 -114.5274 -113.7785 -6.6113 -0.4348 7.2150

JOB |

Energies

Energy Value Units
SCF Done: -1309.78763653 Eh
Zero-point correction 0.312146 Eh
Thermal correction to Energy 0.335996 Eh
Thermal correction to Enthalpy 0.336940 Eh
Thermal correction to Gibbs Free Energy 0.252283 Eh
Sum of electronic and zero-point Energies -1309.475490 Eh
Sum of electronic and thermal Energies -1309.451641 Eh
Sum of electronic and thermal Enthalpies -1309.450697 Eh
Sum of electronic and thermal Free Energies -1309.535354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1830 -3.5166 0.1468 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8218 -108.3685 -114.6960 -11.2673 1.6098 6.6878

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