GENERAL INFO

Title: 000005317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 7 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: -2050.84998598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4586 -1.8403 3.0304 3.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7490 -178.7283 -186.5248 16.3330 2.0074 -9.5904

JOB |

Energies

Energy Value Units
SCF Done: -2050.84992322 Eh
Zero-point correction 0.324933 Eh
Thermal correction to Energy 0.353437 Eh
Thermal correction to Enthalpy 0.354381 Eh
Thermal correction to Gibbs Free Energy 0.261511 Eh
Sum of electronic and zero-point Energies -2050.524991 Eh
Sum of electronic and thermal Energies -2050.496486 Eh
Sum of electronic and thermal Enthalpies -2050.495542 Eh
Sum of electronic and thermal Free Energies -2050.588413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 -2.3304 -2.6982 3.5748

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8008 -190.9707 -175.2947 -7.1210 9.8824 6.4486

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