GENERAL INFO

Title: 000046874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 4 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: -1572.48321671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7805 -1.7849 -2.1449 5.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3443 -130.0057 -126.0602 -18.4283 3.1934 5.6331

JOB |

Energies

Energy Value Units
SCF Done: -1572.48316826 Eh
Zero-point correction 0.215487 Eh
Thermal correction to Energy 0.235799 Eh
Thermal correction to Enthalpy 0.236743 Eh
Thermal correction to Gibbs Free Energy 0.165002 Eh
Sum of electronic and zero-point Energies -1572.267681 Eh
Sum of electronic and thermal Energies -1572.247369 Eh
Sum of electronic and thermal Enthalpies -1572.246425 Eh
Sum of electronic and thermal Free Energies -1572.318166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8331 -2.2296 -1.5212 5.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9549 -127.5630 -126.1994 -19.6427 7.8382 5.3773

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