GENERAL INFO

Title: 000112212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 6 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: -1682.83715361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8675 1.5660 -5.8784 6.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1792 -186.2877 -168.4993 5.1389 -28.4946 -1.4282

JOB |

Energies

Energy Value Units
SCF Done: -1682.83706465 Eh
Zero-point correction 0.312974 Eh
Thermal correction to Energy 0.339709 Eh
Thermal correction to Enthalpy 0.340653 Eh
Thermal correction to Gibbs Free Energy 0.251937 Eh
Sum of electronic and zero-point Energies -1682.524090 Eh
Sum of electronic and thermal Energies -1682.497356 Eh
Sum of electronic and thermal Enthalpies -1682.496412 Eh
Sum of electronic and thermal Free Energies -1682.585128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9951 1.4741 5.8822 6.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3841 -185.1199 -168.1629 -4.6898 -26.1660 4.3309

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