GENERAL INFO

Title: 000068718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 O 6 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: -2124.31032171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9859 4.1667 8.1485 9.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9872 -174.3264 -192.8822 -10.6684 -6.4140 19.6777

JOB |

Energies

Energy Value Units
SCF Done: -2124.31022437 Eh
Zero-point correction 0.359819 Eh
Thermal correction to Energy 0.389901 Eh
Thermal correction to Enthalpy 0.390845 Eh
Thermal correction to Gibbs Free Energy 0.297747 Eh
Sum of electronic and zero-point Energies -2123.950406 Eh
Sum of electronic and thermal Energies -2123.920324 Eh
Sum of electronic and thermal Enthalpies -2123.919379 Eh
Sum of electronic and thermal Free Energies -2124.012477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2621 2.8832 8.6505 9.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7550 -191.2112 -187.6880 -5.1545 -16.9845 11.8884

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