GENERAL INFO

Title: 000002668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 3 O 8 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1784.13147110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.7764 -8.7510 -1.0802 18.9525

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3786 -212.0097 -191.1881 36.7750 -25.4491 26.3849

JOB |

Energies

Energy Value Units
SCF Done: -1784.13142258 Eh
Zero-point correction 0.355999 Eh
Thermal correction to Energy 0.386442 Eh
Thermal correction to Enthalpy 0.387386 Eh
Thermal correction to Gibbs Free Energy 0.286101 Eh
Sum of electronic and zero-point Energies -1783.775424 Eh
Sum of electronic and thermal Energies -1783.744981 Eh
Sum of electronic and thermal Enthalpies -1783.744036 Eh
Sum of electronic and thermal Free Energies -1783.845322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0163 9.2586 2.2751 19.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.2054 -223.7839 -183.0203 -43.4706 19.2782 21.9769

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